ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C20H33IN4O3 — CID 111830680

IUPACethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(CC)Oc2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-17(27-18-9-7-6-8-10-18)15-22-19(21-3)23-16-11-13-24(14-12-16)20(25)26-5-2;/h6-10,16-17H,4-5,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyWHVFKAKATIYACF-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.25
Rot. Bonds7

About ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111830680) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111830680
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Nameethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCC(CC)Oc2ccccc2)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-4-17(27-18-9-7-6-8-10-18)15-22-19(21-3)23-16-11-13-24(14-12-16)20(25)26-5-2;/h6-10,16-17H,4-5,11-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyWHVFKAKATIYACF-UHFFFAOYSA-N
XLogP3.25
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111496158
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329741
ethyl 4-[[N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327843
ethyl 4-[[N'-methyl-N-[(3-phenoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327432
ethyl 4-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329742
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
ethyl 4-[[N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329897
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[[N-[2-(benzenesulfinyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785132
ethyl 4-[[N'-methyl-N-[(4-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327538

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111830680) is ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCC(CC)Oc2ccccc2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WHVFKAKATIYACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-4-17(27-18-9-7-6-8-10-18)15-22-19(21-3)23-16-11-13-24(14-12-16)20(25)26-5-2;/h6-10,16-17H,4-5,11-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-(2-phenoxybutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111830680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).